GENERAL INFO

Title: 000123526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 Cl 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -928.215845364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8325 -1.2466 1.3558 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4461 -82.5555 -80.8278 -5.5290 -9.9372 -1.5320

JOB |

Energies

Energy Value Units
SCF Done: -928.215845911 Eh
Zero-point correction 0.293517 Eh
Thermal correction to Energy 0.309703 Eh
Thermal correction to Enthalpy 0.310648 Eh
Thermal correction to Gibbs Free Energy 0.247086 Eh
Sum of electronic and zero-point Energies -927.922328 Eh
Sum of electronic and thermal Energies -927.906143 Eh
Sum of electronic and thermal Enthalpies -927.905198 Eh
Sum of electronic and thermal Free Energies -927.968760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8524 1.2783 1.3133 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5353 -82.2696 -81.0180 -3.8336 11.0508 1.5080

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